GENERAL INFO

Title: 000207382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 I 4 N 2 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1187.28370870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5560 -3.8338 -6.0043 7.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3625 -226.4135 -219.1254 4.7156 8.5728 -11.9743

JOB |

Energies

Energy Value Units
SCF Done: -1187.28345279 Eh
Zero-point correction 0.307315 Eh
Thermal correction to Energy 0.336769 Eh
Thermal correction to Enthalpy 0.337713 Eh
Thermal correction to Gibbs Free Energy 0.238579 Eh
Sum of electronic and zero-point Energies -1186.976138 Eh
Sum of electronic and thermal Energies -1186.946684 Eh
Sum of electronic and thermal Enthalpies -1186.945740 Eh
Sum of electronic and thermal Free Energies -1187.044874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6238 0.9518 7.0461 7.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5202 -211.6432 -230.1151 2.2256 11.0325 5.6299

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